Molecular Advances in Computational Chemistry for Drug Design

Dear Colleagues,

The impressive recent progress made advancing the richness of scientific data and enhancing commonly available computational power is supporting the development of innovative computational approaches for drug design. Overall, the field has benefited from the power of the artificial intelligence (AI) algorithms implemented in countless applications, including ligand- and structure-based methods. Innovative AI-based methods have been reported for rational de novo design of promising compounds, property prediction, ADME/Tox profiling, docking simulations, and MM/MD calculations and analysis. In parallel, enhanced computational power has allowed the development of targeted MD/MM approaches capable of extensively simulating the molecular recognition processes, thus gaining information concerning the complex stability and free energy from the corresponding interaction.

Overall, this Special Issue aims to publish manuscripts dealing with novel computational approaches in drug design by considering both methodological and applicative studies, with a view to offering a picture of the fields in which computational chemistry can impact the drug discovery process.

Prof. Dr. Giulio Vistoli
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• drug design
• computational chemistry
• artificial intelligence
• molecular docking
• molecular mechanics
• molecular dynamics
• ADME/Tox predictions
• property calculation